[CP2K-user] Bond sequences error

[Mayank Dodia]

Hi,

Has anyone experienced this sort of error?

 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT] different sequence of bonds for same molecule kind molecule 
type  = *
 *  \___/       1 molecule number=    634 NOT FOUND! Check the connectivity 
of *
 *    |                                your system.                        
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                                    
topology_util.F:1117 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            4 topology_molecules_check
            3 connectivity_control
            2 topology_control
            1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor

I was running a QMMM file and this failure occurred after a restarted 
calculation which ran without any issues before. I tried rerunning the 
calculation by simplifying it to plain MM input with just solvent water 
molecules, without success, and I am not really sure where the error is. 
Can someone help me understand what exactly the error is and how should I 
resolve it?

Best Regards,
MayankDodia
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